Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395653/Gau-201561.inp" -scrdir="/scratch/webmo-1704971/395653/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 201562. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------------------- H4N2 TS2 hydrazine formation ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 Variables: B1 1.30243 B2 1.01468 B3 1.01628 B4 1.58876 B5 1.25668 A1 120.5251 A2 122.14641 A3 109.55648 A4 111.44705 D1 167.9284 D2 -78.79361 D3 -115.96199 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.302433 3 1 0 0.874049 0.000000 -0.515370 4 1 0 -0.841445 -0.179954 -0.540745 5 1 0 0.290953 -1.468559 1.834246 6 1 0 -0.512047 -1.051623 1.761926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.302433 0.000000 3 H 1.014677 2.017020 0.000000 4 H 1.016277 2.034138 1.725094 0.000000 5 H 2.367652 1.588755 2.831495 2.929746 0.000000 6 H 2.114825 1.256677 2.865877 2.484070 0.907675 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.663713 0.038117 0.007119 2 7 0 0.585844 -0.311520 -0.105540 3 1 0 -1.183355 -0.171763 0.852986 4 1 0 -1.107762 0.676349 -0.647327 5 1 0 1.499706 0.717784 0.687891 6 1 0 1.336490 0.691453 -0.204601 --------------------------------------------------------------------- Rotational constants (GHZ): 114.4515166 25.7617333 24.6789041 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1119635201 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19242797. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -111.787521957 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37168 -14.35060 -1.00149 -0.72986 -0.55808 Alpha occ. eigenvalues -- -0.53653 -0.38646 -0.27364 -0.24179 Alpha virt. eigenvalues -- -0.04550 0.01061 0.05067 0.08834 0.10561 Alpha virt. eigenvalues -- 0.11449 0.12729 0.13529 0.15157 0.18152 Alpha virt. eigenvalues -- 0.22281 0.23053 0.30211 0.34073 0.45372 Alpha virt. eigenvalues -- 0.50990 0.56252 0.65347 0.69837 0.70678 Alpha virt. eigenvalues -- 0.73766 0.80222 0.83066 0.83537 0.86263 Alpha virt. eigenvalues -- 0.92420 1.01946 1.14085 1.23580 1.28004 Alpha virt. eigenvalues -- 1.32664 1.35663 1.40350 1.56230 1.63943 Alpha virt. eigenvalues -- 1.69796 1.75877 1.81712 1.85846 1.90200 Alpha virt. eigenvalues -- 1.98055 2.00186 2.18113 2.27234 2.39054 Alpha virt. eigenvalues -- 2.47605 2.58977 2.74912 2.77406 2.80407 Alpha virt. eigenvalues -- 2.92692 3.74111 3.92317 3.94461 4.19120 Alpha virt. eigenvalues -- 4.69694 4.74506 4.76326 4.78362 4.84950 Alpha virt. eigenvalues -- 4.92263 4.94555 4.96248 5.01739 5.19076 Alpha virt. eigenvalues -- 5.23418 5.68522 35.42506 35.56187 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.37168 -14.35060 -1.00149 -0.72986 -0.55808 1 1 N 1S 0.55737 -0.00417 -0.09602 0.06186 0.00252 2 2S 0.46567 -0.00347 -0.15086 0.09794 0.00423 3 2PX 0.00040 0.00042 0.04831 0.12054 -0.05916 4 2PY 0.00020 -0.00014 -0.00651 -0.03462 0.13345 5 2PZ 0.00011 -0.00006 -0.00126 -0.01641 -0.14021 6 3S 0.01557 -0.00024 0.41883 -0.27614 -0.01588 7 3PX -0.00046 -0.00102 0.07686 0.17019 -0.08641 8 3PY 0.00030 0.00035 -0.01090 -0.04857 0.19083 9 3PZ 0.00018 0.00016 -0.00233 -0.02295 -0.19606 10 4S -0.00225 0.00705 0.21025 -0.23187 -0.00584 11 4PX -0.00239 0.00178 0.02043 0.07603 -0.04787 12 4PY 0.00058 0.00012 -0.00113 -0.02227 0.10855 13 4PZ 0.00035 0.00005 -0.00153 -0.00969 -0.09987 14 5S 0.00491 -0.01817 0.04181 0.05213 0.01241 15 5PX 0.00325 -0.00424 -0.00482 0.02899 0.00235 16 5PY -0.00085 0.00063 0.00326 -0.00824 0.02081 17 5PZ -0.00038 0.00015 0.00180 -0.00320 -0.02693 18 6D 0 -0.00006 -0.00006 -0.00278 -0.00590 0.00031 19 6D+1 -0.00011 -0.00001 -0.00189 0.00067 0.00493 20 6D-1 -0.00020 0.00006 -0.00250 0.00462 -0.00351 21 6D+2 0.00030 0.00001 0.00734 0.00466 -0.00422 22 6D-2 -0.00020 -0.00007 -0.00452 -0.00008 0.00017 23 7D 0 0.00105 0.00113 -0.00793 -0.00356 0.00085 24 7D+1 -0.00030 0.00003 -0.00102 0.00033 -0.00835 25 7D-1 -0.00125 -0.00095 0.00214 0.00113 -0.00147 26 7D+2 -0.00019 -0.00072 0.00917 0.00560 -0.00071 27 7D-2 -0.00037 0.00063 -0.00393 0.00193 0.00956 28 2 N 1S 0.00415 0.55736 -0.07346 -0.07760 0.00154 29 2S 0.00351 0.46606 -0.11536 -0.12325 0.00248 30 2PX -0.00040 -0.00128 -0.06493 0.00847 0.08610 31 2PY 0.00007 0.00143 0.02981 0.03014 0.05607 32 2PZ 0.00005 0.00036 0.00759 0.00225 -0.04686 33 3S 0.00029 0.01488 0.32038 0.35553 -0.01116 34 3PX 0.00059 -0.00047 -0.09704 0.00833 0.12762 35 3PY -0.00011 0.00005 0.04794 0.05043 0.08407 36 3PZ -0.00012 0.00003 0.01216 0.00502 -0.06769 37 4S 0.00126 -0.01194 0.18801 0.28027 0.01751 38 4PX 0.00106 0.00249 -0.03667 0.00515 0.05916 39 4PY 0.00087 -0.00177 0.02070 0.02709 0.05356 40 4PZ 0.00013 -0.00062 0.00612 0.00433 -0.04177 41 5S -0.00700 0.01889 -0.02403 -0.07126 -0.01284 42 5PX 0.00110 -0.00476 0.01240 0.02185 -0.00289 43 5PY -0.00092 0.00242 -0.00411 -0.00830 -0.01034 44 5PZ -0.00022 0.00091 -0.00228 -0.00423 0.00672 45 6D 0 0.00001 -0.00026 -0.00610 -0.00273 0.00021 46 6D+1 -0.00004 -0.00004 -0.00163 0.00005 0.00547 47 6D-1 -0.00005 0.00004 0.00095 0.00073 -0.00138 48 6D+2 0.00013 0.00025 0.00702 0.00016 -0.00720 49 6D-2 -0.00014 -0.00009 -0.00441 0.00134 0.00211 50 7D 0 0.00027 0.00028 -0.00926 -0.00337 -0.00181 51 7D+1 0.00028 0.00000 -0.00252 0.00120 0.01213 52 7D-1 0.00024 -0.00010 0.00253 0.00289 -0.00346 53 7D+2 -0.00128 -0.00016 0.00917 -0.00235 -0.01457 54 7D-2 0.00108 0.00016 -0.00934 0.00298 0.00018 55 3 H 1S -0.00005 -0.00020 0.05480 -0.09750 -0.08674 56 2S -0.00397 -0.00196 0.06071 -0.11022 -0.12797 57 3S 0.00221 0.00146 -0.01657 -0.00131 -0.00618 58 4PX -0.00111 -0.00070 0.01033 -0.00560 -0.01403 59 4PY -0.00041 0.00012 0.00308 -0.00661 0.00284 60 4PZ 0.00174 0.00035 -0.01310 0.01865 0.01213 61 4 H 1S -0.00004 -0.00014 0.05495 -0.09516 0.14665 62 2S -0.00387 -0.00199 0.05994 -0.10651 0.20356 63 3S 0.00217 0.00151 -0.01658 -0.00299 0.02231 64 4PX -0.00093 -0.00073 0.00919 -0.00364 0.01163 65 4PY 0.00135 0.00036 -0.01016 0.01225 -0.01460 66 4PZ -0.00130 -0.00009 0.00990 -0.01510 0.01583 67 5 H 1S 0.00008 -0.00004 0.01427 0.04353 0.05264 68 2S -0.00075 0.00144 0.01326 0.04929 0.06626 69 3S 0.00049 -0.00129 0.00224 0.01495 0.02197 70 4PX 0.00020 -0.00042 -0.00256 -0.00434 -0.00224 71 4PY 0.00022 -0.00032 -0.00197 -0.00372 -0.00103 72 4PZ 0.00016 -0.00036 -0.00270 -0.00693 -0.00783 73 6 H 1S -0.00009 0.00014 0.02752 0.07012 0.08178 74 2S -0.00097 0.00022 0.02794 0.08348 0.11478 75 3S 0.00057 -0.00059 -0.00180 0.00891 0.04274 76 4PX 0.00034 -0.00007 -0.00654 -0.00887 -0.00608 77 4PY 0.00033 0.00027 -0.00626 -0.01185 -0.00874 78 4PZ 0.00011 -0.00047 0.00229 0.00683 0.00727 6 7 8 9 10 O O O O V Eigenvalues -- -0.53653 -0.38646 -0.27364 -0.24179 -0.04550 1 1 N 1S 0.00644 0.00886 0.01630 -0.00562 0.00452 2 2S 0.01058 0.01441 0.02660 -0.00919 0.00726 3 2PX -0.10750 -0.13196 0.00587 -0.01012 0.05562 4 2PY 0.00772 -0.11997 0.16705 -0.05854 0.07851 5 2PZ 0.14329 -0.07465 0.06148 -0.08071 0.04770 6 3S -0.03586 -0.04638 -0.08409 0.02849 -0.01250 7 3PX -0.15599 -0.19767 0.00513 -0.01435 0.08322 8 3PY 0.01609 -0.17818 0.24951 -0.08881 0.11804 9 3PZ 0.20443 -0.11101 0.09391 -0.11729 0.07137 10 4S -0.02081 -0.04389 -0.10400 0.04321 -0.20364 11 4PX -0.09230 -0.16155 0.01548 -0.01961 0.08832 12 4PY 0.02275 -0.16322 0.23111 -0.11171 0.16303 13 4PZ 0.11650 -0.09231 0.11464 -0.08723 0.08788 14 5S 0.03252 -0.13065 -0.17183 0.20194 1.50661 15 5PX 0.00102 -0.05032 -0.03206 0.03749 0.40438 16 5PY -0.00288 -0.03257 0.06067 -0.05592 0.18928 17 5PZ 0.02104 -0.01714 0.05392 -0.00826 0.14586 18 6D 0 0.00554 0.00231 -0.00073 -0.00288 0.00151 19 6D+1 -0.00236 -0.00239 0.00591 0.01092 -0.00442 20 6D-1 -0.00073 -0.00041 -0.00185 -0.00275 0.00261 21 6D+2 -0.00205 -0.00427 -0.00225 -0.00226 -0.00543 22 6D-2 0.00557 -0.00331 -0.00292 -0.00518 -0.00464 23 7D 0 0.00394 0.00628 -0.00146 -0.00463 0.00190 24 7D+1 0.00637 -0.00910 0.01547 0.03542 -0.01354 25 7D-1 -0.00181 -0.00198 -0.00261 -0.00887 0.01937 26 7D+2 -0.00131 -0.00461 -0.00706 -0.00444 -0.02555 27 7D-2 0.00442 -0.01079 -0.01281 -0.01408 -0.01265 28 2 N 1S -0.00542 -0.04325 -0.04868 0.01674 0.01929 29 2S -0.00862 -0.06946 -0.07841 0.02711 0.03110 30 2PX 0.13136 0.08405 0.07826 -0.03446 -0.08459 31 2PY 0.02597 -0.13956 -0.09978 -0.08499 -0.17534 32 2PZ 0.04270 -0.07599 0.09370 0.21417 -0.12425 33 3S 0.01912 0.20177 0.23107 -0.08345 -0.09253 34 3PX 0.19426 0.11673 0.10831 -0.04703 -0.11878 35 3PY 0.04212 -0.20610 -0.13953 -0.12451 -0.25717 36 3PZ 0.06541 -0.11357 0.13845 0.31270 -0.18021 37 4S 0.06789 0.27908 0.37419 -0.12435 -0.23432 38 4PX 0.09629 0.08092 0.09906 -0.03686 -0.23895 39 4PY 0.02802 -0.14527 -0.11133 -0.11714 -0.35218 40 4PZ 0.04684 -0.08665 0.12309 0.30786 -0.23329 41 5S -0.02557 0.16463 0.29533 -0.22879 -1.21520 42 5PX 0.00364 -0.00685 -0.01606 0.04118 0.29858 43 5PY -0.00568 0.00917 -0.00662 -0.04553 -0.33144 44 5PZ -0.00986 -0.00069 0.02422 0.06639 -0.23370 45 6D 0 0.00294 0.00348 0.00575 0.00088 0.00077 46 6D+1 -0.00229 0.00452 -0.00359 -0.00067 0.00147 47 6D-1 0.00176 -0.00293 0.00199 0.00381 0.00003 48 6D+2 -0.00804 0.00024 -0.00406 0.00429 0.00156 49 6D-2 0.00845 0.00944 -0.00391 0.00313 -0.00020 50 7D 0 0.00496 0.00552 0.01041 0.00333 0.00124 51 7D+1 -0.00567 0.01136 -0.00822 0.00399 0.00001 52 7D-1 0.00866 -0.01084 0.00755 0.01941 -0.00610 53 7D+2 -0.01297 0.01287 -0.00474 0.01081 0.01879 54 7D-2 0.01531 0.02960 -0.00551 0.01117 -0.01147 55 3 H 1S 0.12589 0.01949 -0.01850 -0.07092 0.00574 56 2S 0.17094 0.02026 -0.03684 -0.12268 0.05950 57 3S 0.02667 0.03343 -0.04788 -0.15596 -0.10785 58 4PX 0.00818 -0.00855 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51 7D+1 0.00080 52 7D-1 -0.00000 0.00131 53 7D+2 0.00000 -0.00000 0.00155 54 7D-2 -0.00000 -0.00000 0.00000 0.00273 55 3 H 1S 0.00014 -0.00000 -0.00000 -0.00001 0.08327 56 2S 0.00066 -0.00002 -0.00009 -0.00004 0.07978 57 3S 0.00001 -0.00004 -0.00020 -0.00000 0.01174 58 4PX 0.00009 0.00000 0.00001 0.00001 0.00000 59 4PY -0.00001 0.00000 0.00001 0.00003 0.00000 60 4PZ 0.00001 0.00000 0.00004 -0.00001 0.00000 61 4 H 1S 0.00006 -0.00001 -0.00001 0.00003 -0.00003 62 2S 0.00031 -0.00006 -0.00004 0.00008 -0.00182 63 3S 0.00003 -0.00011 0.00007 -0.00026 -0.00349 64 4PX 0.00001 -0.00000 -0.00000 0.00011 0.00000 65 4PY 0.00004 0.00000 0.00004 -0.00002 -0.00002 66 4PZ 0.00000 0.00000 -0.00001 0.00003 0.00003 67 5 H 1S 0.00021 0.00056 0.00002 0.00063 -0.00000 68 2S 0.00048 0.00146 0.00001 0.00145 -0.00001 69 3S 0.00019 0.00056 -0.00003 0.00048 -0.00065 70 4PX -0.00001 0.00008 0.00004 -0.00001 -0.00000 71 4PY -0.00002 0.00004 -0.00001 0.00003 -0.00000 72 4PZ 0.00001 0.00000 0.00001 0.00008 -0.00000 73 6 H 1S -0.00007 -0.00002 0.00042 0.00119 0.00000 74 2S -0.00010 0.00003 0.00053 0.00143 0.00001 75 3S -0.00002 0.00003 0.00004 0.00014 0.00031 76 4PX 0.00000 0.00002 0.00020 -0.00003 0.00000 77 4PY -0.00000 0.00001 -0.00011 0.00006 0.00000 78 4PZ 0.00005 0.00032 0.00000 0.00003 -0.00000 56 57 58 59 60 56 2S 0.15654 57 3S 0.04111 0.05753 58 4PX 0.00000 0.00000 0.00101 59 4PY 0.00000 0.00000 0.00000 0.00103 60 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00208 61 4 H 1S -0.00180 -0.00359 -0.00000 0.00002 -0.00001 62 2S -0.01280 -0.01536 -0.00003 0.00016 -0.00027 63 3S -0.01502 -0.02476 -0.00002 0.00003 -0.00026 64 4PX 0.00003 0.00001 -0.00000 -0.00000 0.00000 65 4PY -0.00022 -0.00011 -0.00000 -0.00001 0.00003 66 4PZ 0.00010 -0.00008 0.00000 0.00005 0.00002 67 5 H 1S -0.00001 -0.00058 -0.00000 -0.00000 0.00000 68 2S -0.00024 -0.00415 -0.00001 -0.00001 0.00000 69 3S -0.00387 -0.01583 -0.00009 -0.00010 0.00001 70 4PX -0.00000 -0.00008 0.00000 0.00000 -0.00000 71 4PY -0.00000 -0.00003 -0.00000 0.00000 -0.00000 72 4PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 73 6 H 1S 0.00000 0.00032 -0.00000 -0.00000 0.00000 74 2S 0.00021 0.00223 -0.00000 -0.00000 0.00000 75 3S 0.00191 0.00662 -0.00000 -0.00005 0.00004 76 4PX 0.00001 0.00016 0.00000 0.00000 -0.00000 77 4PY 0.00000 0.00005 -0.00000 0.00000 -0.00000 78 4PZ -0.00000 -0.00009 -0.00000 -0.00000 0.00000 61 62 63 64 65 61 4 H 1S 0.08302 62 2S 0.08006 0.15812 63 3S 0.01162 0.04070 0.05089 64 4PX 0.00000 0.00000 0.00000 0.00085 65 4PY 0.00000 0.00000 0.00000 -0.00000 0.00176 66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 5 H 1S 0.00000 0.00000 0.00009 -0.00000 -0.00000 68 2S 0.00000 0.00010 0.00108 -0.00000 -0.00000 69 3S 0.00022 0.00162 0.00573 -0.00004 -0.00000 70 4PX 0.00000 0.00000 0.00003 0.00000 0.00000 71 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 72 4PZ -0.00000 -0.00000 -0.00004 -0.00000 -0.00000 73 6 H 1S -0.00000 -0.00003 -0.00103 -0.00000 -0.00000 74 2S -0.00004 -0.00073 -0.00614 -0.00002 -0.00000 75 3S -0.00087 -0.00468 -0.01530 -0.00009 -0.00000 76 4PX -0.00000 -0.00004 -0.00031 0.00000 0.00000 77 4PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 78 4PZ -0.00000 -0.00000 -0.00003 0.00000 0.00000 66 67 68 69 70 66 4PZ 0.00149 67 5 H 1S -0.00000 0.06879 68 2S -0.00000 0.07695 0.17733 69 3S -0.00008 0.03753 0.13695 0.19299 70 4PX 0.00000 0.00000 0.00000 0.00000 0.00026 71 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 73 6 H 1S -0.00000 0.00787 0.02444 0.01295 0.00015 74 2S -0.00000 0.02620 0.06799 0.04399 0.00017 75 3S -0.00004 0.01199 0.03772 0.03982 -0.00001 76 4PX 0.00000 0.00000 0.00014 0.00014 0.00004 77 4PY 0.00000 0.00000 0.00003 0.00003 -0.00000 78 4PZ -0.00000 0.00474 0.00727 0.00247 0.00006 71 72 73 74 75 71 4PY 0.00036 72 4PZ 0.00000 0.00077 73 6 H 1S -0.00001 0.00307 0.06954 74 2S -0.00002 0.00435 0.07354 0.16053 75 3S -0.00002 0.00087 0.02170 0.07882 0.08589 76 4PX 0.00000 -0.00005 0.00000 0.00000 0.00000 77 4PY 0.00009 -0.00001 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00032 0.00000 0.00000 0.00000 76 77 78 76 4PX 0.00087 77 4PY 0.00000 0.00125 78 4PZ 0.00000 -0.00000 0.00193 Gross orbital populations: 1 1 1 N 1S 1.09446 2 2S 0.89662 3 2PX 0.24332 4 2PY 0.30206 5 2PZ 0.26903 6 3S 0.85606 7 3PX 0.55438 8 3PY 0.65090 9 3PZ 0.58795 10 4S 0.51768 11 4PX 0.23641 12 4PY 0.47442 13 4PZ 0.34851 14 5S 0.02335 15 5PX 0.03323 16 5PY 0.05165 17 5PZ 0.04850 18 6D 0 0.00124 19 6D+1 0.00319 20 6D-1 0.00074 21 6D+2 0.00173 22 6D-2 0.00155 23 7D 0 0.00340 24 7D+1 0.03407 25 7D-1 0.00204 26 7D+2 0.00588 27 7D-2 0.01511 28 2 N 1S 1.09545 29 2S 0.89576 30 2PX 0.21221 31 2PY 0.19926 32 2PZ 0.29346 33 3S 0.98478 34 3PX 0.48906 35 3PY 0.45237 36 3PZ 0.61842 37 4S 0.83416 38 4PX 0.21059 39 4PY 0.34167 40 4PZ 0.53732 41 5S -0.01655 42 5PX 0.01792 43 5PY -0.01233 44 5PZ 0.04333 45 6D 0 0.00120 46 6D+1 0.00094 47 6D-1 0.00036 48 6D+2 0.00256 49 6D-2 0.00287 50 7D 0 0.00557 51 7D+1 0.01166 52 7D-1 0.00568 53 7D+2 0.01417 54 7D-2 0.02577 55 3 H 1S 0.27754 56 2S 0.43941 57 3S 0.01257 58 4PX 0.01143 59 4PY 0.01245 60 4PZ 0.02112 61 4 H 1S 0.27706 62 2S 0.44224 63 3S 0.02397 64 4PX 0.01017 65 4PY 0.01887 66 4PZ 0.01593 67 5 H 1S 0.22761 68 2S 0.47893 69 3S 0.29714 70 4PX 0.00299 71 4PY 0.00443 72 4PZ 0.01058 73 6 H 1S 0.23543 74 2S 0.46580 75 3S 0.14202 76 4PX 0.00963 77 4PY 0.01530 78 4PZ 0.02225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.601045 -0.172847 0.304252 0.354498 0.110538 0.059996 2 N -0.172847 7.900140 -0.003357 -0.027298 -0.312108 -0.116870 3 H 0.304252 -0.003357 0.566709 -0.079192 -0.025637 0.011734 4 H 0.354498 -0.027298 -0.079192 0.560879 0.008708 -0.029365 5 H 0.110538 -0.312108 -0.025637 0.008708 0.943371 0.296820 6 H 0.059996 -0.116870 0.011734 -0.029365 0.296820 0.668117 Mulliken charges: 1 1 N -0.257481 2 N -0.267660 3 H 0.225491 4 H 0.211770 5 H -0.021691 6 H 0.109570 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.179780 2 N -0.179780 Electronic spatial extent (au): = 88.4137 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2188 Y= 1.8115 Z= 0.2310 Tot= 2.8736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0479 YY= -14.9084 ZZ= -13.8302 XY= 0.4992 XZ= -0.7192 YZ= -1.0914 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8809 YY= -0.9795 ZZ= 0.0986 XY= 0.4992 XZ= -0.7192 YZ= -1.0914 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1017 YYY= 0.9403 ZZZ= 0.2656 XYY= -2.5109 XXY= 2.0246 XXZ= 0.0140 XZZ= -3.9343 YZZ= 0.5921 YYZ= -1.1218 XYZ= 1.0393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.0312 YYYY= -27.6185 ZZZZ= -22.7072 XXXY= -2.2023 XXXZ= -3.8200 YYYX= -1.5390 YYYZ= -1.6070 ZZZX= -2.1772 ZZZY= -1.8229 XXYY= -18.0442 XXZZ= -15.3742 YYZZ= -8.1289 XXYZ= -2.2339 YYXZ= -0.6440 ZZXY= -0.3422 N-N= 4.111196352006D+01 E-N=-3.434216041272D+02 KE= 1.113684898946D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.371683 22.052094 2 O -14.350596 22.059885 3 O -1.001489 2.093806 4 O -0.729865 1.858879 5 O -0.558078 1.347777 6 O -0.536526 1.331418 7 O -0.386465 1.701525 8 O -0.273644 1.713617 9 O -0.241790 1.525244 10 V -0.045500 1.480433 11 V 0.010611 0.609643 12 V 0.050669 0.569282 13 V 0.088340 0.448073 14 V 0.105606 0.556554 15 V 0.114486 0.573483 16 V 0.127294 0.425204 17 V 0.135287 0.493321 18 V 0.151574 0.448453 19 V 0.181519 0.484998 20 V 0.222809 0.797382 21 V 0.230527 0.512325 22 V 0.302108 2.055200 23 V 0.340730 1.296648 24 V 0.453722 1.186707 25 V 0.509895 1.236489 26 V 0.562519 1.440344 27 V 0.653467 1.984244 28 V 0.698366 2.081509 29 V 0.706784 2.018806 30 V 0.737662 2.027218 31 V 0.802215 1.761060 32 V 0.830663 1.783531 33 V 0.835367 1.813731 34 V 0.862630 2.456107 35 V 0.924204 1.803474 36 V 1.019461 1.807557 37 V 1.140848 2.857076 38 V 1.235798 2.128458 39 V 1.280042 2.102487 40 V 1.326642 2.089778 41 V 1.356632 2.103879 42 V 1.403496 2.086761 43 V 1.562304 2.395060 44 V 1.639435 2.836845 45 V 1.697958 2.467603 46 V 1.758767 2.579153 47 V 1.817122 2.882688 48 V 1.858457 2.768746 49 V 1.901998 2.684299 50 V 1.980548 2.894791 51 V 2.001856 2.988657 52 V 2.181130 3.390913 53 V 2.272340 3.576381 54 V 2.390544 3.744783 55 V 2.476047 4.079667 56 V 2.589767 4.307264 57 V 2.749121 4.262870 58 V 2.774063 3.805984 59 V 2.804075 4.568803 60 V 2.926918 4.609713 61 V 3.741111 8.860749 62 V 3.923169 8.882094 63 V 3.944607 8.970628 64 V 4.191196 8.829751 65 V 4.696944 7.768034 66 V 4.745064 8.516991 67 V 4.763259 7.427264 68 V 4.783615 7.704461 69 V 4.849498 7.555498 70 V 4.922632 8.284311 71 V 4.945547 7.518147 72 V 4.962484 7.495148 73 V 5.017388 7.585709 74 V 5.190758 7.838894 75 V 5.234179 7.704451 76 V 5.685216 9.168478 77 V 35.425059 89.026530 78 V 35.561866 88.993154 Total kinetic energy from orbitals= 1.113684898946D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H4N2 TS2 hydrazine formation Storage needed: 18684 in NPA, 24633 in NBO (********** available) GSVD: LWork= 2564 too small for GESVD, short by 4116 words or 4116 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99954 -14.21359 2 N 1 S Val( 2S) 1.28607 -0.57911 3 N 1 S Ryd( 4S) 0.00610 0.92181 4 N 1 S Ryd( 3S) 0.00018 0.54069 5 N 1 S Ryd( 5S) 0.00000 35.28523 6 N 1 px Val( 2p) 1.22668 -0.24601 7 N 1 px Ryd( 3p) 0.00598 0.50657 8 N 1 px Ryd( 4p) 0.00019 0.55036 9 N 1 px Ryd( 5p) 0.00010 4.37207 10 N 1 py Val( 2p) 1.56195 -0.26040 11 N 1 py Ryd( 3p) 0.00469 0.47355 12 N 1 py Ryd( 4p) 0.00037 0.53533 13 N 1 py Ryd( 5p) 0.00003 3.97364 14 N 1 pz Val( 2p) 1.42111 -0.24123 15 N 1 pz Ryd( 4p) 0.00179 0.60861 16 N 1 pz Ryd( 3p) 0.00066 0.58217 17 N 1 pz Ryd( 5p) 0.00005 4.21827 18 N 1 dxy Ryd( 3d) 0.00144 1.65864 19 N 1 dxy Ryd( 4d) 0.00002 4.62970 20 N 1 dxz Ryd( 3d) 0.00277 1.73010 21 N 1 dxz Ryd( 4d) 0.00002 4.71078 22 N 1 dyz Ryd( 3d) 0.00158 1.54840 23 N 1 dyz Ryd( 4d) 0.00004 4.55714 24 N 1 dx2y2 Ryd( 3d) 0.00191 1.72821 25 N 1 dx2y2 Ryd( 4d) 0.00005 4.67923 26 N 1 dz2 Ryd( 3d) 0.00166 1.56935 27 N 1 dz2 Ryd( 4d) 0.00002 4.60195 28 N 2 S Cor( 1S) 1.99974 -14.20624 29 N 2 S Val( 2S) 1.65583 -0.61785 30 N 2 S Ryd( 3S) 0.01231 0.95010 31 N 2 S Ryd( 4S) 0.00012 0.99500 32 N 2 S Ryd( 5S) 0.00000 34.92246 33 N 2 px Val( 2p) 1.02142 -0.14489 34 N 2 px Ryd( 3p) 0.00821 0.45397 35 N 2 px Ryd( 4p) 0.00019 1.20971 36 N 2 px Ryd( 5p) 0.00004 3.58174 37 N 2 py Val( 2p) 1.15667 -0.18985 38 N 2 py Ryd( 3p) 0.00266 0.47791 39 N 2 py Ryd( 4p) 0.00025 1.04125 40 N 2 py Ryd( 5p) 0.00005 3.45407 41 N 2 pz Val( 2p) 1.57475 -0.20636 42 N 2 pz Ryd( 3p) 0.00479 0.48917 43 N 2 pz Ryd( 4p) 0.00016 0.99158 44 N 2 pz Ryd( 5p) 0.00002 3.44667 45 N 2 dxy Ryd( 3d) 0.00434 1.49755 46 N 2 dxy Ryd( 4d) 0.00030 4.99471 47 N 2 dxz Ryd( 3d) 0.00108 1.41881 48 N 2 dxz Ryd( 4d) 0.00018 4.87352 49 N 2 dyz Ryd( 3d) 0.00250 1.22617 50 N 2 dyz Ryd( 4d) 0.00002 4.76427 51 N 2 dx2y2 Ryd( 3d) 0.00338 1.52777 52 N 2 dx2y2 Ryd( 4d) 0.00007 4.98416 53 N 2 dz2 Ryd( 3d) 0.00271 1.35907 54 N 2 dz2 Ryd( 4d) 0.00003 4.81640 55 H 3 S Val( 1S) 0.65119 0.04324 56 H 3 S Ryd( 2S) 0.00308 0.42946 57 H 3 S Ryd( 3S) 0.00036 2.06070 58 H 3 px Ryd( 2p) 0.00023 2.30705 59 H 3 py Ryd( 2p) 0.00048 1.95883 60 H 3 pz Ryd( 2p) 0.00033 2.52356 61 H 4 S Val( 1S) 0.65673 0.03647 62 H 4 S Ryd( 2S) 0.00305 0.42471 63 H 4 S Ryd( 3S) 0.00026 2.06169 64 H 4 px Ryd( 2p) 0.00024 2.26921 65 H 4 py Ryd( 2p) 0.00050 2.19959 66 H 4 pz Ryd( 2p) 0.00036 2.32642 67 H 5 S Val( 1S) 0.91111 -0.12251 68 H 5 S Ryd( 2S) 0.00361 0.49258 69 H 5 S Ryd( 3S) 0.00002 2.21130 70 H 5 px Ryd( 2p) 0.00026 1.81911 71 H 5 py Ryd( 2p) 0.00023 1.86838 72 H 5 pz Ryd( 2p) 0.00094 2.16530 73 H 6 S Val( 1S) 0.78625 -0.06782 74 H 6 S Ryd( 2S) 0.00188 0.44964 75 H 6 S Ryd( 3S) 0.00025 2.33647 76 H 6 px Ryd( 2p) 0.00033 2.07256 77 H 6 py Ryd( 2p) 0.00040 2.21910 78 H 6 pz Ryd( 2p) 0.00110 2.23497 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.52499 1.99954 5.49581 0.02964 7.52499 N 2 -0.45181 1.99974 5.40866 0.04341 7.45181 H 3 0.34433 0.00000 0.65119 0.00448 0.65567 H 4 0.33887 0.00000 0.65673 0.00440 0.66113 H 5 0.08382 0.00000 0.91111 0.00507 0.91618 H 6 0.20979 0.00000 0.78625 0.00396 0.79021 ======================================================================= * Total * 0.00000 3.99929 13.90976 0.09096 18.00000 Natural Population -------------------------------------------------------- Core 3.99929 ( 99.9822% of 4) Valence 13.90976 ( 99.3554% of 14) Natural Minimal Basis 17.90904 ( 99.4947% of 18) Natural Rydberg Basis 0.09096 ( 0.5053% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.29)2p( 4.21)3p( 0.01)4S( 0.01)3d( 0.01) N 2 [core]2S( 1.66)2p( 3.75)3S( 0.01)3p( 0.02)3d( 0.01) H 3 1S( 0.65) H 4 1S( 0.66) H 5 1S( 0.91) H 6 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 16.63243 1.36757 2 6 0 1 2 3 0.42 2(2) 1.90 16.63243 1.36757 2 6 0 1 2 3 0.42 3(1) 1.80 15.88990 2.11010 2 5 0 2 4 3 0.50 4(2) 1.80 16.63243 1.36757 2 6 0 1 2 3 0.42 5(3) 1.80 16.63243 1.36757 2 6 0 1 2 3 0.42 6(1) 1.70 16.59990 1.40010 2 4 0 3 1 2 0.50 7(2) 1.70 16.59990 1.40010 2 4 0 3 1 2 0.50 8(1) 1.60 16.28177 1.71823 2 3 0 4 1 2 0.50 9(2) 1.60 16.28177 1.71823 2 3 0 4 1 2 0.50 10(1) 1.50 16.28177 1.71823 2 3 0 4 1 2 0.50 11(2) 1.50 16.28177 1.71823 2 3 0 4 1 2 0.50 12(1) 1.90 16.63243 1.36757 2 6 0 1 2 3 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 3.99928 ( 99.982% of 4) Valence Lewis 12.63315 ( 90.237% of 14) ================== ============================ Total Lewis 16.63243 ( 92.402% of 18) ----------------------------------------------------- Valence non-Lewis 1.33525 ( 7.418% of 18) Rydberg non-Lewis 0.03232 ( 0.180% of 18) ================== ============================ Total non-Lewis 1.36757 ( 7.598% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99749) BD ( 1) N 1 - N 2 ( 54.53%) 0.7384* N 1 s( 36.40%)p 1.74( 63.36%)d 0.01( 0.24%) 0.0000 0.6009 -0.0540 -0.0006 -0.0004 0.7881 -0.0534 0.0100 0.0027 -0.0958 0.0172 -0.0005 -0.0006 -0.0092 0.0064 -0.0003 -0.0004 -0.0164 0.0002 -0.0046 0.0001 -0.0015 0.0012 0.0385 0.0003 -0.0242 -0.0002 ( 45.47%) 0.6743* N 2 s( 26.68%)p 2.73( 72.86%)d 0.02( 0.46%) -0.0000 0.5129 -0.0607 0.0009 0.0003 -0.7633 0.0869 0.0059 -0.0026 0.3430 -0.0171 0.0057 -0.0009 0.1413 -0.0205 -0.0018 -0.0010 -0.0478 -0.0130 -0.0201 -0.0047 0.0079 0.0011 0.0200 0.0067 -0.0353 -0.0007 2. (1.94938) BD ( 2) N 1 - N 2 ( 81.09%) 0.9005* N 1 s( 2.69%)p36.22( 97.28%)d 0.01( 0.04%) -0.0000 -0.1637 0.0074 -0.0003 -0.0002 0.2304 0.0244 0.0007 0.0008 0.8033 0.0335 0.0067 0.0023 0.5217 0.0210 0.0074 -0.0002 0.0105 0.0012 0.0125 0.0015 0.0058 -0.0034 -0.0056 0.0037 -0.0007 -0.0002 ( 18.91%) 0.4349* N 2 s( 8.32%)p10.59( 88.14%)d 0.43( 3.54%) 0.0001 0.0599 0.2817 0.0164 0.0011 0.4102 0.0406 0.0176 0.0117 0.6183 -0.1341 0.0156 -0.0295 0.5402 -0.1324 -0.0139 -0.0130 -0.0749 -0.0747 -0.0686 -0.0351 0.0183 0.0070 -0.1280 -0.0101 0.0355 0.0111 3. (1.99322) BD ( 1) N 1 - H 3 ( 68.72%) 0.8290* N 1 s( 31.09%)p 2.21( 68.75%)d 0.01( 0.16%) -0.0002 0.5571 0.0235 0.0016 0.0001 -0.4380 0.0138 -0.0003 0.0021 -0.1989 0.0019 0.0047 -0.0003 0.6749 -0.0127 -0.0117 -0.0016 0.0042 0.0020 -0.0268 -0.0004 -0.0112 0.0017 0.0066 -0.0015 0.0267 -0.0012 ( 31.28%) 0.5593* H 3 s( 99.96%)p 0.00( 0.04%) 0.9997 -0.0119 0.0014 0.0085 0.0048 -0.0172 4. (1.99504) BD ( 1) N 1 - H 4 ( 68.51%) 0.8277* N 1 s( 30.04%)p 2.32( 69.80%)d 0.01( 0.16%) -0.0001 0.5475 0.0258 -0.0004 0.0001 -0.3533 0.0178 -0.0007 0.0020 0.5498 -0.0072 -0.0077 -0.0016 -0.5198 0.0104 0.0108 0.0009 -0.0158 0.0004 0.0155 0.0020 -0.0304 0.0021 -0.0114 -0.0008 0.0040 0.0001 ( 31.49%) 0.5612* H 4 s( 99.96%)p 0.00( 0.04%) 0.9997 -0.0132 0.0005 0.0075 -0.0118 0.0137 5. (1.24661) BD ( 1) N 2 - H 5 ( 42.86%) 0.6547* N 2 s( 29.77%)p 2.03( 60.45%)d 0.33( 9.79%) 0.0000 -0.1463 -0.5249 -0.0269 -0.0034 -0.0116 -0.1333 -0.0278 -0.0275 -0.0919 0.2523 -0.0096 0.0530 0.6551 0.2808 0.0387 0.0218 0.1597 0.1343 0.1022 0.0594 0.0541 -0.0211 0.1707 0.0141 -0.0864 -0.0127 ( 57.14%) 0.7559* H 5 s( 99.89%)p 0.00( 0.11%) 0.9985 -0.0434 -0.0006 -0.0168 -0.0088 -0.0279 6. (1.47563) BD ( 1) N 2 - H 6 ( 61.05%) 0.7813* N 2 s( 22.15%)p 3.24( 71.84%)d 0.27( 6.02%) 0.0000 -0.2537 0.3961 0.0156 0.0031 -0.3217 0.1191 0.0185 0.0201 -0.5323 -0.2035 0.0024 -0.0391 0.4860 -0.1887 -0.0379 -0.0206 -0.1350 -0.1024 -0.1047 -0.0429 -0.0139 0.0157 -0.0976 -0.0116 0.0923 0.0077 ( 38.95%) 0.6241* H 6 s( 99.86%)p 0.00( 0.14%) -0.9992 -0.0024 -0.0104 0.0233 0.0266 -0.0118 7. (1.99954) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 8. (1.99974) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 9. (1.97577) LP ( 1) N 2 s( 64.49%)p 0.55( 35.36%)d 0.00( 0.15%) -0.0001 0.8027 0.0237 -0.0012 0.0001 0.3593 0.0055 0.0003 0.0010 -0.4516 -0.0216 0.0062 -0.0024 0.1417 0.0043 0.0005 -0.0002 0.0360 -0.0045 0.0007 -0.0007 0.0057 -0.0007 0.0022 -0.0016 0.0113 0.0001 10. (0.00345) RY*( 1) N 1 s( 29.18%)p 1.86( 54.25%)d 0.57( 16.57%) -0.0000 0.0097 0.5381 0.0457 -0.0108 0.0468 0.5102 -0.1311 -0.0744 -0.0441 0.3640 -0.1396 0.0616 -0.0098 0.3111 0.0516 -0.0042 -0.3888 0.0023 -0.0049 0.0324 0.0591 -0.0273 -0.0848 -0.0062 0.0193 -0.0401 11. (0.00317) RY*( 2) N 1 s( 5.41%)p 5.53( 29.90%)d11.97( 64.69%) -0.0000 -0.0054 -0.1232 0.1970 -0.0049 -0.0090 0.0470 -0.0338 0.0281 0.0174 0.3753 0.1471 -0.0355 -0.0329 0.0350 -0.3406 0.1113 0.1918 0.0546 -0.7666 -0.0580 0.0747 0.0540 0.0447 0.0455 0.0356 0.0478 12. (0.00141) RY*( 3) N 1 s( 17.77%)p 4.01( 71.21%)d 0.62( 11.02%) -0.0000 0.0144 0.3842 -0.1718 -0.0187 0.0650 0.3777 -0.0446 -0.1904 0.0058 -0.6249 0.2302 0.0269 -0.0065 -0.2466 -0.1375 0.0552 0.2013 0.0108 -0.2331 -0.0312 0.0131 0.0327 -0.0499 0.0888 0.0467 -0.0225 13. (0.00007) RY*( 4) N 1 s( 11.51%)p 3.60( 41.39%)d 4.09( 47.10%) 14. (0.00002) RY*( 5) N 1 s( 2.34%)p 8.62( 20.20%)d33.07( 77.46%) 15. (0.00000) RY*( 6) N 1 s( 5.67%)p16.52( 93.73%)d 0.11( 0.60%) 16. (0.00000) RY*( 7) N 1 s( 99.85%)p 0.00( 0.08%)d 0.00( 0.07%) 17. (0.00000) RY*( 8) N 1 s( 1.45%)p67.68( 98.07%)d 0.33( 0.48%) 18. (0.00000) RY*( 9) N 1 s( 0.19%)p99.99( 97.92%)d 9.88( 1.89%) 19. (0.00000) RY*(10) N 1 s( 3.95%)p24.30( 95.92%)d 0.03( 0.13%) 20. (0.00000) RY*(11) N 1 s( 12.05%)p 4.53( 54.62%)d 2.77( 33.33%) 21. (0.00000) RY*(12) N 1 s( 0.01%)p 1.00( 99.53%)d 0.00( 0.46%) 22. (0.00000) RY*(13) N 1 s( 5.63%)p 6.48( 36.49%)d10.28( 57.88%) 23. (0.00000) RY*(14) N 1 s( 0.01%)p10.08( 0.12%)d99.99( 99.86%) 24. (0.00000) RY*(15) N 1 s( 31.65%)p 1.74( 54.96%)d 0.42( 13.39%) 25. (0.00000) RY*(16) N 1 s( 0.03%)p 4.02( 0.14%)d99.99( 99.83%) 26. (0.00000) RY*(17) N 1 s( 70.60%)p 0.39( 27.71%)d 0.02( 1.69%) 27. (0.00000) RY*(18) N 1 s( 0.02%)p25.25( 0.57%)d99.99( 99.41%) 28. (0.00000) RY*(19) N 1 s( 1.81%)p11.16( 20.19%)d43.12( 78.01%) 29. (0.00000) RY*(20) N 1 s( 0.04%)p15.81( 0.64%)d99.99( 99.31%) 30. (0.00000) RY*(21) N 1 s( 0.38%)p 7.88( 2.98%)d99.99( 96.65%) 31. (0.00000) RY*(22) N 1 s( 0.23%)p 0.84( 0.20%)d99.99( 99.57%) 32. (0.00423) RY*( 1) N 2 s( 2.25%)p41.05( 92.29%)d 2.43( 5.46%) -0.0000 0.0024 0.1432 -0.0444 0.0009 -0.0220 -0.0674 -0.0332 -0.0098 0.0212 -0.4982 0.0422 -0.0126 -0.0239 0.8110 -0.0877 -0.0110 0.0096 -0.1115 -0.0955 0.1656 0.0275 -0.0298 -0.0026 -0.0380 0.0438 -0.0222 33. (0.00207) RY*( 2) N 2 s( 11.55%)p 7.23( 83.48%)d 0.43( 4.97%) -0.0000 0.0418 0.2945 -0.1642 -0.0105 -0.1014 -0.8493 -0.2753 -0.0424 0.0152 0.0645 0.0857 0.0222 0.0118 -0.0887 0.0721 0.0137 0.1678 0.0312 0.0904 -0.0297 -0.0280 0.0019 0.0179 0.0020 0.0983 -0.0269 34. (0.00005) RY*( 3) N 2 s( 40.04%)p 0.76( 30.57%)d 0.73( 29.39%) 35. (0.00000) RY*( 4) N 2 s( 0.87%)p99.99( 99.04%)d 0.10( 0.08%) 36. (0.00000) RY*( 5) N 2 s( 1.08%)p91.29( 98.17%)d 0.70( 0.75%) 37. (0.00000) RY*( 6) N 2 s( 36.35%)p 1.50( 54.63%)d 0.25( 9.03%) 38. (0.00001) RY*( 7) N 2 s( 1.87%)p51.88( 97.21%)d 0.49( 0.91%) 39. (0.00000) RY*( 8) N 2 s( 0.21%)p99.99( 99.71%)d 0.38( 0.08%) 40. (0.00000) RY*( 9) N 2 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 41. (0.00000) RY*(10) N 2 s( 1.24%)p78.96( 98.00%)d 0.61( 0.76%) 42. (0.00000) RY*(11) N 2 s( 0.05%)p99.99( 99.91%)d 0.74( 0.04%) 43. (0.00001) RY*(12) N 2 s( 2.32%)p 2.64( 6.11%)d39.55( 91.57%) 44. (0.00000) RY*(13) N 2 s( 2.27%)p 1.05( 2.38%)d41.98( 95.34%) 45. (0.00000) RY*(14) N 2 s( 1.57%)p 1.41( 2.21%)d61.17( 96.22%) 46. (0.00000) RY*(15) N 2 s( 0.24%)p14.25( 3.45%)d99.99( 96.30%) 47. (0.00000) RY*(16) N 2 s( 0.12%)p 3.21( 0.38%)d99.99( 99.51%) 48. (0.00000) RY*(17) N 2 s( 0.02%)p 5.48( 0.13%)d99.99( 99.84%) 49. (0.00000) RY*(18) N 2 s( 41.82%)p 0.05( 2.09%)d 1.34( 56.09%) 50. (0.00000) RY*(19) N 2 s( 0.19%)p 0.81( 0.16%)d99.99( 99.65%) 51. (0.00000) RY*(20) N 2 s( 3.88%)p 0.35( 1.36%)d24.45( 94.76%) 52. (0.00000) RY*(21) N 2 s( 0.66%)p 0.07( 0.05%)d99.99( 99.29%) 53. (0.00324) RY*( 1) H 3 s( 97.66%)p 0.02( 2.34%) 0.0133 0.9881 -0.0004 -0.0783 0.1052 0.0786 54. (0.00060) RY*( 2) H 3 s( 8.40%)p10.91( 91.60%) -0.0014 -0.0851 0.2770 0.3791 0.7806 0.4038 55. (0.00036) RY*( 3) H 3 s( 87.35%)p 0.14( 12.65%) 0.0032 0.0149 0.9345 -0.1396 -0.3124 0.0970 56. (0.00011) RY*( 4) H 3 s( 1.55%)p63.69( 98.45%) 0.0021 0.0929 -0.0826 0.7982 -0.5052 0.3036 57. (0.00002) RY*( 5) H 3 s( 5.08%)p18.67( 94.92%) 58. (0.00326) RY*( 1) H 4 s( 96.86%)p 0.03( 3.14%) 0.0148 0.9840 0.0010 -0.1355 0.1097 0.0324 59. (0.00063) RY*( 2) H 4 s( 3.40%)p28.40( 96.60%) -0.0017 -0.0569 0.1754 0.3286 0.7569 0.5339 60. (0.00026) RY*( 3) H 4 s( 91.74%)p 0.09( 8.26%) 0.0039 -0.0002 0.9578 -0.0599 0.0023 -0.2810 61. (0.00012) RY*( 4) H 4 s( 2.73%)p35.65( 97.27%) 0.0039 0.1230 -0.1101 0.8165 0.0675 -0.5491 62. (0.00002) RY*( 5) H 4 s( 5.31%)p17.83( 94.69%) 63. (0.00536) RY*( 1) H 5 s( 99.27%)p 0.01( 0.73%) 0.0413 0.9955 0.0048 -0.0119 0.0383 -0.0755 64. (0.00033) RY*( 2) H 5 s( 2.47%)p39.50( 97.53%) 0.0115 -0.0354 0.1527 0.5126 0.8372 -0.1076 65. (0.00014) RY*( 3) H 5 s( 8.37%)p10.95( 91.63%) -0.0120 -0.0306 0.2874 -0.8404 0.4576 -0.0267 66. (0.00001) RY*( 4) H 5 s( 89.33%)p 0.12( 10.67%) 67. (0.00000) RY*( 5) H 5 s( 0.68%)p99.99( 99.32%) 68. (0.00197) RY*( 1) H 6 s( 93.98%)p 0.06( 6.02%) -0.0095 0.9683 0.0449 -0.1127 -0.1972 -0.0930 69. (0.00097) RY*( 2) H 6 s( 19.89%)p 4.03( 80.11%) -0.0118 -0.1992 0.3989 -0.3485 -0.3314 -0.7549 70. (0.00034) RY*( 3) H 6 s( 46.16%)p 1.17( 53.84%) -0.0098 0.0426 0.6780 -0.4525 0.4545 0.3565 71. (0.00006) RY*( 4) H 6 s( 37.70%)p 1.65( 62.30%) 72. (0.00001) RY*( 5) H 6 s( 2.41%)p40.41( 97.59%) 73. (0.00467) BD*( 1) N 1 - N 2 ( 45.47%) 0.6743* N 1 s( 36.40%)p 1.74( 63.36%)d 0.01( 0.24%) -0.0000 -0.6009 0.0540 0.0006 0.0004 -0.7881 0.0534 -0.0100 -0.0027 0.0958 -0.0172 0.0005 0.0006 0.0092 -0.0064 0.0003 0.0004 0.0164 -0.0002 0.0046 -0.0001 0.0015 -0.0012 -0.0385 -0.0003 0.0242 0.0002 ( 54.53%) -0.7384* N 2 s( 26.68%)p 2.73( 72.86%)d 0.02( 0.46%) 0.0000 -0.5129 0.0607 -0.0009 -0.0003 0.7633 -0.0869 -0.0059 0.0026 -0.3430 0.0171 -0.0057 0.0009 -0.1413 0.0205 0.0018 0.0010 0.0478 0.0130 0.0201 0.0047 -0.0079 -0.0011 -0.0200 -0.0067 0.0353 0.0007 74. (0.43895) BD*( 2) N 1 - N 2 ( 18.91%) 0.4349* N 1 s( 2.69%)p36.22( 97.28%)d 0.01( 0.04%) 0.0000 0.1637 -0.0074 0.0003 0.0002 -0.2304 -0.0244 -0.0007 -0.0008 -0.8033 -0.0335 -0.0067 -0.0023 -0.5217 -0.0210 -0.0074 0.0002 -0.0105 -0.0012 -0.0125 -0.0015 -0.0058 0.0034 0.0056 -0.0037 0.0007 0.0002 ( 81.09%) -0.9005* N 2 s( 8.32%)p10.59( 88.14%)d 0.43( 3.54%) -0.0001 -0.0599 -0.2817 -0.0164 -0.0011 -0.4102 -0.0406 -0.0176 -0.0117 -0.6183 0.1341 -0.0156 0.0295 -0.5402 0.1324 0.0139 0.0130 0.0749 0.0747 0.0686 0.0351 -0.0183 -0.0070 0.1280 0.0101 -0.0355 -0.0111 75. (0.04051) BD*( 1) N 1 - H 3 ( 31.28%) 0.5593* N 1 s( 31.09%)p 2.21( 68.75%)d 0.01( 0.16%) 0.0002 -0.5571 -0.0235 -0.0016 -0.0001 0.4380 -0.0138 0.0003 -0.0021 0.1989 -0.0019 -0.0047 0.0003 -0.6749 0.0127 0.0117 0.0016 -0.0042 -0.0020 0.0268 0.0004 0.0112 -0.0017 -0.0066 0.0015 -0.0267 0.0012 ( 68.72%) -0.8290* H 3 s( 99.96%)p 0.00( 0.04%) -0.9997 0.0119 -0.0014 -0.0085 -0.0048 0.0172 76. (0.04172) BD*( 1) N 1 - H 4 ( 31.49%) 0.5612* N 1 s( 30.04%)p 2.32( 69.80%)d 0.01( 0.16%) 0.0001 -0.5475 -0.0258 0.0004 -0.0001 0.3533 -0.0178 0.0007 -0.0020 -0.5498 0.0072 0.0077 0.0016 0.5198 -0.0104 -0.0108 -0.0009 0.0158 -0.0004 -0.0155 -0.0020 0.0304 -0.0021 0.0114 0.0008 -0.0040 -0.0001 ( 68.51%) -0.8277* H 4 s( 99.96%)p 0.00( 0.04%) -0.9997 0.0132 -0.0005 -0.0075 0.0118 -0.0137 77. (0.46204) BD*( 1) N 2 - H 5 ( 57.14%) 0.7559* N 2 s( 29.77%)p 2.03( 60.45%)d 0.33( 9.79%) 0.0000 -0.1463 -0.5249 -0.0269 -0.0034 -0.0116 -0.1333 -0.0278 -0.0275 -0.0919 0.2523 -0.0096 0.0530 0.6551 0.2808 0.0387 0.0218 0.1597 0.1343 0.1022 0.0594 0.0541 -0.0211 0.1707 0.0141 -0.0864 -0.0127 ( 42.86%) -0.6547* H 5 s( 99.89%)p 0.00( 0.11%) 0.9985 -0.0434 -0.0006 -0.0168 -0.0088 -0.0279 78. (0.34736) BD*( 1) N 2 - H 6 ( 38.95%) 0.6241* N 2 s( 22.15%)p 3.24( 71.84%)d 0.27( 6.02%) -0.0000 0.2537 -0.3961 -0.0156 -0.0031 0.3217 -0.1191 -0.0185 -0.0201 0.5323 0.2035 -0.0024 0.0391 -0.4860 0.1887 0.0379 0.0206 0.1350 0.1024 0.1047 0.0429 0.0139 -0.0157 0.0976 0.0116 -0.0923 -0.0077 ( 61.05%) -0.7813* H 6 s( 99.86%)p 0.00( 0.14%) 0.9992 0.0024 0.0104 -0.0233 -0.0266 0.0118 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - N 2 95.0 344.4 90.3 353.9 10.6 81.1 153.8 11.2 2. BD ( 2) N 1 - N 2 95.0 344.4 121.9 253.1 88.4 60.5 44.4 113.0 3. BD ( 1) N 1 - H 3 33.5 202.0 35.6 204.5 2.5 -- -- -- 4. BD ( 1) N 1 - H 4 130.1 124.8 128.3 122.1 2.8 -- -- -- 5. BD ( 1) N 2 - H 5 60.0 48.4 164.0 314.5 119.8 -- -- -- 6. BD ( 1) N 2 - H 6 94.5 53.2 73.2 258.0 152.7 -- -- -- 9. LP ( 1) N 2 -- -- 76.2 308.0 -- -- -- -- 74. BD*( 2) N 1 - N 2 95.0 344.4 121.9 253.1 88.4 60.5 44.4 113.0 77. BD*( 1) N 2 - H 5 60.0 48.4 164.0 314.5 119.8 -- -- -- 78. BD*( 1) N 2 - H 6 94.5 53.2 73.2 258.0 152.7 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - N 2 / 6. BD ( 1) N 2 - H 6 5.63 0.77 0.115 1. BD ( 1) N 1 - N 2 / 77. BD*( 1) N 2 - H 5 0.63 1.19 0.028 2. BD ( 2) N 1 - N 2 / 5. BD ( 1) N 2 - H 5 19.50 0.40 0.124 2. BD ( 2) N 1 - N 2 / 6. BD ( 1) N 2 - H 6 30.49 0.19 0.126 2. BD ( 2) N 1 - N 2 / 26. RY*( 17) N 1 0.56 1.03 0.022 2. BD ( 2) N 1 - N 2 / 33. RY*( 2) N 2 0.56 0.92 0.020 2. BD ( 2) N 1 - N 2 / 34. RY*( 3) N 2 3.37 1.44 0.063 2. BD ( 2) N 1 - N 2 / 40. RY*( 9) N 2 1.06 35.21 0.174 2. BD ( 2) N 1 - N 2 / 44. RY*( 13) N 2 2.78 5.13 0.108 2. BD ( 2) N 1 - N 2 / 46. RY*( 15) N 2 0.78 5.09 0.057 2. BD ( 2) N 1 - N 2 / 49. RY*( 18) N 2 0.60 1.81 0.030 2. BD ( 2) N 1 - N 2 / 54. RY*( 2) H 3 0.83 2.21 0.039 2. BD ( 2) N 1 - N 2 / 59. RY*( 2) H 4 0.68 2.20 0.035 2. BD ( 2) N 1 - N 2 / 64. RY*( 2) H 5 0.72 2.49 0.038 2. BD ( 2) N 1 - N 2 / 68. RY*( 1) H 6 0.52 0.99 0.020 2. BD ( 2) N 1 - N 2 / 77. BD*( 1) N 2 - H 5 15.16 0.60 0.096 2. BD ( 2) N 1 - N 2 / 78. BD*( 1) N 2 - H 6 3.12 0.62 0.043 3. BD ( 1) N 1 - H 3 / 6. BD ( 1) N 2 - H 6 1.12 0.52 0.042 3. BD ( 1) N 1 - H 3 / 32. RY*( 1) N 2 0.92 1.27 0.030 3. BD ( 1) N 1 - H 3 / 33. RY*( 2) N 2 1.53 1.25 0.039 3. BD ( 1) N 1 - H 3 / 77. BD*( 1) N 2 - H 5 0.65 0.94 0.025 3. BD ( 1) N 1 - H 3 / 78. BD*( 1) N 2 - H 6 2.42 0.96 0.047 4. BD ( 1) N 1 - H 4 / 32. RY*( 1) N 2 1.73 1.27 0.042 4. BD ( 1) N 1 - H 4 / 33. RY*( 2) N 2 1.22 1.25 0.035 4. BD ( 1) N 1 - H 4 / 77. BD*( 1) N 2 - H 5 0.82 0.94 0.028 5. BD ( 1) N 2 - H 5 / 12. RY*( 3) N 1 0.57 0.79 0.024 5. BD ( 1) N 2 - H 5 / 14. RY*( 5) N 1 0.92 1.24 0.038 5. BD ( 1) N 2 - H 5 / 17. RY*( 8) N 1 0.66 0.40 0.018 5. BD ( 1) N 2 - H 5 / 20. RY*( 11) N 1 1.29 1.00 0.041 5. BD ( 1) N 2 - H 5 / 26. RY*( 17) N 1 5.88 0.64 0.069 5. BD ( 1) N 2 - H 5 / 28. RY*( 19) N 1 1.57 1.45 0.054 5. BD ( 1) N 2 - H 5 / 32. RY*( 1) N 2 0.63 0.54 0.021 5. BD ( 1) N 2 - H 5 / 33. RY*( 2) N 2 8.63 0.52 0.076 5. BD ( 1) N 2 - H 5 / 34. RY*( 3) N 2 34.95 1.04 0.216 5. BD ( 1) N 2 - H 5 / 36. RY*( 5) N 2 0.96 3.54 0.066 5. BD ( 1) N 2 - H 5 / 40. RY*( 9) N 2 7.26 34.81 0.568 5. BD ( 1) N 2 - H 5 / 43. RY*( 12) N 2 4.93 1.41 0.094 5. BD ( 1) N 2 - H 5 / 44. RY*( 13) N 2 21.26 4.73 0.359 5. BD ( 1) N 2 - H 5 / 46. RY*( 15) N 2 4.85 4.69 0.171 5. BD ( 1) N 2 - H 5 / 49. RY*( 18) N 2 5.16 1.41 0.097 5. BD ( 1) N 2 - H 5 / 50. RY*( 19) N 2 1.62 4.89 0.101 5. BD ( 1) N 2 - H 5 / 51. RY*( 20) N 2 2.22 1.30 0.061 5. BD ( 1) N 2 - H 5 / 52. RY*( 21) N 2 1.68 4.74 0.101 5. BD ( 1) N 2 - H 5 / 63. RY*( 1) H 5 4.81 0.48 0.054 5. BD ( 1) N 2 - H 5 / 64. RY*( 2) H 5 2.53 2.10 0.082 5. BD ( 1) N 2 - H 5 / 65. RY*( 3) H 5 0.51 1.54 0.032 5. BD ( 1) N 2 - H 5 / 68. RY*( 1) H 6 0.95 0.59 0.027 5. BD ( 1) N 2 - H 5 / 69. RY*( 2) H 6 1.19 2.17 0.057 5. BD ( 1) N 2 - H 5 / 70. RY*( 3) H 6 0.55 1.98 0.037 5. BD ( 1) N 2 - H 5 / 71. RY*( 4) H 6 1.30 2.12 0.059 5. BD ( 1) N 2 - H 5 / 73. BD*( 1) N 1 - N 2 0.57 0.40 0.017 5. BD ( 1) N 2 - H 5 / 74. BD*( 2) N 1 - N 2 3605.65 0.02 0.264 5. BD ( 1) N 2 - H 5 / 75. BD*( 1) N 1 - H 3 3.77 0.33 0.039 5. BD ( 1) N 2 - H 5 / 76. BD*( 1) N 1 - H 4 1.24 0.32 0.022 5. BD ( 1) N 2 - H 5 / 77. BD*( 1) N 2 - H 5 371.70 0.21 0.267 5. BD ( 1) N 2 - H 5 / 78. BD*( 1) N 2 - H 6 486.75 0.22 0.331 6. BD ( 1) N 2 - H 6 / 5. BD ( 1) N 2 - H 5 89.21 0.21 0.153 6. BD ( 1) N 2 - H 6 / 11. RY*( 2) N 1 0.54 1.63 0.031 6. BD ( 1) N 2 - H 6 / 14. RY*( 5) N 1 0.71 1.45 0.033 6. BD ( 1) N 2 - H 6 / 19. RY*( 10) N 1 1.39 0.86 0.036 6. BD ( 1) N 2 - H 6 / 20. RY*( 11) N 1 1.46 1.21 0.044 6. BD ( 1) N 2 - H 6 / 26. RY*( 17) N 1 3.86 0.84 0.059 6. BD ( 1) N 2 - H 6 / 28. RY*( 19) N 1 1.15 1.66 0.045 6. BD ( 1) N 2 - H 6 / 33. RY*( 2) N 2 6.05 0.73 0.069 6. BD ( 1) N 2 - H 6 / 34. RY*( 3) N 2 27.64 1.25 0.193 6. BD ( 1) N 2 - H 6 / 36. RY*( 5) N 2 0.62 3.75 0.050 6. BD ( 1) N 2 - H 6 / 40. RY*( 9) N 2 6.87 35.02 0.510 6. BD ( 1) N 2 - H 6 / 43. RY*( 12) N 2 3.48 1.62 0.078 6. BD ( 1) N 2 - H 6 / 44. RY*( 13) N 2 19.34 4.94 0.321 6. BD ( 1) N 2 - H 6 / 45. RY*( 14) N 2 0.90 1.58 0.039 6. BD ( 1) N 2 - H 6 / 46. RY*( 15) N 2 5.64 4.90 0.173 6. BD ( 1) N 2 - H 6 / 49. RY*( 18) N 2 4.15 1.62 0.085 6. BD ( 1) N 2 - H 6 / 50. RY*( 19) N 2 1.43 5.10 0.089 6. BD ( 1) N 2 - H 6 / 51. RY*( 20) N 2 2.44 1.51 0.063 6. BD ( 1) N 2 - H 6 / 52. RY*( 21) N 2 1.22 4.95 0.081 6. BD ( 1) N 2 - H 6 / 63. RY*( 1) H 5 5.02 0.69 0.061 6. BD ( 1) N 2 - H 6 / 64. RY*( 2) H 5 2.02 2.31 0.071 6. BD ( 1) N 2 - H 6 / 66. RY*( 4) H 5 0.69 2.28 0.041 6. BD ( 1) N 2 - H 6 / 68. RY*( 1) H 6 1.89 0.80 0.040 6. BD ( 1) N 2 - H 6 / 74. BD*( 2) N 1 - N 2 370.23 0.23 0.266 6. BD ( 1) N 2 - H 6 / 75. BD*( 1) N 1 - H 3 3.98 0.54 0.048 6. BD ( 1) N 2 - H 6 / 76. BD*( 1) N 1 - H 4 2.82 0.53 0.040 6. BD ( 1) N 2 - H 6 / 77. BD*( 1) N 2 - H 5 576.06 0.42 0.444 6. BD ( 1) N 2 - H 6 / 78. BD*( 1) N 2 - H 6 75.68 0.43 0.169 7. CR ( 1) N 1 / 33. RY*( 2) N 2 2.68 14.78 0.178 7. CR ( 1) N 1 / 55. RY*( 3) H 3 0.55 16.23 0.084 7. CR ( 1) N 1 / 60. RY*( 3) H 4 0.57 16.25 0.086 8. CR ( 1) N 2 / 6. BD ( 1) N 2 - H 6 3.90 14.04 0.408 8. CR ( 1) N 2 / 10. RY*( 1) N 1 0.69 15.12 0.091 8. CR ( 1) N 2 / 12. RY*( 3) N 1 0.90 15.05 0.104 8. CR ( 1) N 2 / 13. RY*( 4) N 1 0.52 15.43 0.080 8. CR ( 1) N 2 / 77. BD*( 1) N 2 - H 5 2.14 14.46 0.179 9. LP ( 1) N 2 / 6. BD ( 1) N 2 - H 6 23.99 0.36 0.158 9. LP ( 1) N 2 / 10. RY*( 1) N 1 2.00 1.44 0.048 9. LP ( 1) N 2 / 12. RY*( 3) N 1 0.54 1.36 0.024 9. LP ( 1) N 2 / 74. BD*( 2) N 1 - N 2 3.24 0.59 0.044 9. LP ( 1) N 2 / 76. BD*( 1) N 1 - H 4 4.64 0.89 0.058 9. LP ( 1) N 2 / 77. BD*( 1) N 2 - H 5 6.34 0.78 0.071 9. LP ( 1) N 2 / 78. BD*( 1) N 2 - H 6 1.66 0.79 0.035 74. BD*( 2) N 1 - N 2 / 11. RY*( 2) N 1 0.62 1.40 0.056 74. BD*( 2) N 1 - N 2 / 12. RY*( 3) N 1 1.21 0.77 0.058 74. BD*( 2) N 1 - N 2 / 20. RY*( 11) N 1 0.85 0.98 0.055 74. BD*( 2) N 1 - N 2 / 26. RY*( 17) N 1 1.83 0.61 0.064 74. BD*( 2) N 1 - N 2 / 28. RY*( 19) N 1 0.83 1.43 0.066 74. BD*( 2) N 1 - N 2 / 34. RY*( 3) N 2 7.73 1.02 0.170 74. BD*( 2) N 1 - N 2 / 37. RY*( 6) N 2 2.17 0.64 0.071 74. BD*( 2) N 1 - N 2 / 40. RY*( 9) N 2 1.34 34.79 0.412 74. BD*( 2) N 1 - N 2 / 43. RY*( 12) N 2 1.04 1.39 0.072 74. BD*( 2) N 1 - N 2 / 44. RY*( 13) N 2 4.43 4.71 0.275 74. BD*( 2) N 1 - N 2 / 46. RY*( 15) N 2 1.47 4.67 0.158 74. BD*( 2) N 1 - N 2 / 50. RY*( 19) N 2 0.67 4.87 0.109 74. BD*( 2) N 1 - N 2 / 51. RY*( 20) N 2 0.54 1.28 0.050 74. BD*( 2) N 1 - N 2 / 63. RY*( 1) H 5 1.32 0.46 0.047 74. BD*( 2) N 1 - N 2 / 64. RY*( 2) H 5 0.89 2.08 0.082 74. BD*( 2) N 1 - N 2 / 68. RY*( 1) H 6 1.78 0.57 0.061 74. BD*( 2) N 1 - N 2 / 73. BD*( 1) N 1 - N 2 6.52 0.38 0.094 74. BD*( 2) N 1 - N 2 / 77. BD*( 1) N 2 - H 5 81.17 0.19 0.163 74. BD*( 2) N 1 - N 2 / 78. BD*( 1) N 2 - H 6 3.90 0.20 0.040 77. BD*( 1) N 2 - H 5 / 17. RY*( 8) N 1 0.55 0.19 0.019 77. BD*( 1) N 2 - H 5 / 20. RY*( 11) N 1 0.83 0.79 0.048 77. BD*( 1) N 2 - H 5 / 26. RY*( 17) N 1 3.55 0.43 0.072 77. BD*( 1) N 2 - H 5 / 28. RY*( 19) N 1 1.16 1.25 0.071 77. BD*( 1) N 2 - H 5 / 33. RY*( 2) N 2 8.44 0.31 0.096 77. BD*( 1) N 2 - H 5 / 34. RY*( 3) N 2 24.43 0.84 0.266 77. BD*( 1) N 2 - H 5 / 40. RY*( 9) N 2 4.12 34.60 0.701 77. BD*( 1) N 2 - H 5 / 43. RY*( 12) N 2 2.48 1.20 0.101 77. BD*( 1) N 2 - H 5 / 44. RY*( 13) N 2 11.29 4.53 0.420 77. BD*( 1) N 2 - H 5 / 46. RY*( 15) N 2 3.33 4.49 0.227 77. BD*( 1) N 2 - H 5 / 49. RY*( 18) N 2 3.30 1.21 0.117 77. BD*( 1) N 2 - H 5 / 50. RY*( 19) N 2 0.73 4.68 0.108 77. BD*( 1) N 2 - H 5 / 51. RY*( 20) N 2 2.04 1.09 0.088 77. BD*( 1) N 2 - H 5 / 52. RY*( 21) N 2 0.64 4.54 0.100 77. BD*( 1) N 2 - H 5 / 63. RY*( 1) H 5 2.51 0.28 0.049 77. BD*( 1) N 2 - H 5 / 64. RY*( 2) H 5 0.67 1.89 0.066 77. BD*( 1) N 2 - H 5 / 68. RY*( 1) H 6 1.62 0.38 0.046 77. BD*( 1) N 2 - H 5 / 75. BD*( 1) N 1 - H 3 6.10 0.12 0.049 77. BD*( 1) N 2 - H 5 / 76. BD*( 1) N 1 - H 4 2.26 0.12 0.029 77. BD*( 1) N 2 - H 5 / 78. BD*( 1) N 2 - H 6 411.60 0.02 0.123 78. BD*( 1) N 2 - H 6 / 26. RY*( 17) N 1 1.51 0.41 0.053 78. BD*( 1) N 2 - H 6 / 33. RY*( 2) N 2 5.81 0.30 0.089 78. BD*( 1) N 2 - H 6 / 34. RY*( 3) N 2 9.90 0.82 0.193 78. BD*( 1) N 2 - H 6 / 37. RY*( 6) N 2 1.86 0.43 0.061 78. BD*( 1) N 2 - H 6 / 40. RY*( 9) N 2 1.75 34.59 0.527 78. BD*( 1) N 2 - H 6 / 43. RY*( 12) N 2 1.22 1.18 0.081 78. BD*( 1) N 2 - H 6 / 44. RY*( 13) N 2 4.12 4.51 0.292 78. BD*( 1) N 2 - H 6 / 46. RY*( 15) N 2 0.67 4.47 0.118 78. BD*( 1) N 2 - H 6 / 49. RY*( 18) N 2 2.01 1.19 0.105 78. BD*( 1) N 2 - H 6 / 63. RY*( 1) H 5 10.10 0.26 0.109 78. BD*( 1) N 2 - H 6 / 68. RY*( 1) H 6 15.68 0.37 0.162 78. BD*( 1) N 2 - H 6 / 70. RY*( 3) H 6 1.01 1.76 0.090 78. BD*( 1) N 2 - H 6 / 71. RY*( 4) H 6 0.95 1.89 0.091 78. BD*( 1) N 2 - H 6 / 75. BD*( 1) N 1 - H 3 3.18 0.11 0.037 78. BD*( 1) N 2 - H 6 / 76. BD*( 1) N 1 - H 4 6.05 0.10 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N2) 1. BD ( 1) N 1 - N 2 1.99749 -0.93386 6(g),77(g) 2. BD ( 2) N 1 - N 2 1.94938 -0.35096 6(g),5(g),77(g),78(g),34(g) 44(g),40(g),54(v),46(g) 64(v),59(v),49(g),33(g) 26(g),68(v) 3. BD ( 1) N 1 - H 3 1.99322 -0.68545 6(v),78(v),33(v),5(v),32(v) 77(v) 4. BD ( 1) N 1 - H 4 1.99504 -0.68534 6(v),32(v),33(v),77(v),5(v) 5. BD ( 1) N 2 - H 5 1.24661 0.04615 74(g),78(g),77(g),6(g),34(g) 44(g),33(g),40(g),26(v) 49(g),43(g),46(g),63(g) 75(v),64(g),51(g),52(g) 50(g),28(v),71(v),20(v) 76(v),69(v),36(g),68(v) 14(v),17(v),32(g),73(g) 12(v),70(v),65(g) 6. BD ( 1) N 2 - H 6 1.47563 -0.16308 77(g),74(g),5(g),78(g),34(g) 44(g),40(g),33(g),46(g) 63(v),49(g),75(v),26(v) 43(g),76(v),51(g),64(v) 68(g),20(v),50(g),19(v) 52(g),28(v),45(g),14(v) 66(v),36(g),11(v) 7. CR ( 1) N 1 1.99954 -14.21395 33(v),60(v),55(v) 8. CR ( 1) N 2 1.99974 -14.20646 6(g),77(g),12(v),10(v),74(g) 13(v) 9. LP ( 1) N 2 1.97577 -0.52352 6(g),77(g),76(v),74(g),10(v) 78(g),12(v) 10. RY*( 1) N 1 0.00345 0.91457 11. RY*( 2) N 1 0.00317 1.46726 12. RY*( 3) N 1 0.00141 0.83895 13. RY*( 4) N 1 0.00007 1.21903 14. RY*( 5) N 1 0.00002 1.28584 15. RY*( 6) N 1 0.00000 4.06358 16. RY*( 7) N 1 0.00000 35.20242 17. RY*( 8) N 1 0.00000 0.44395 18. RY*( 9) N 1 0.00000 3.90030 19. RY*( 10) N 1 0.00000 0.70189 20. RY*( 11) N 1 0.00000 1.04352 21. RY*( 12) N 1 0.00000 4.10642 22. RY*( 13) N 1 0.00000 1.42251 23. RY*( 14) N 1 0.00000 4.65263 24. RY*( 15) N 1 0.00000 0.66675 25. RY*( 16) N 1 0.00000 4.61412 26. RY*( 17) N 1 0.00000 0.68144 27. RY*( 18) N 1 0.00000 4.68708 28. RY*( 19) N 1 0.00000 1.49991 29. RY*( 20) N 1 0.00000 4.50248 30. RY*( 21) N 1 0.00000 1.46971 31. RY*( 22) N 1 0.00000 4.57485 32. RY*( 1) N 2 0.00423 0.58375 33. RY*( 2) N 2 0.00207 0.56702 34. RY*( 3) N 2 0.00005 1.09087 35. RY*( 4) N 2 0.00000 1.06048 36. RY*( 5) N 2 0.00000 3.59095 37. RY*( 6) N 2 0.00000 0.70315 38. RY*( 7) N 2 0.00001 1.10916 39. RY*( 8) N 2 0.00000 3.45050 40. RY*( 9) N 2 0.00000 34.85642 41. RY*( 10) N 2 0.00000 1.06710 42. RY*( 11) N 2 0.00000 3.45285 43. RY*( 12) N 2 0.00001 1.45589 44. RY*( 13) N 2 0.00000 4.77930 45. RY*( 14) N 2 0.00000 1.41400 46. RY*( 15) N 2 0.00000 4.73971 47. RY*( 16) N 2 0.00000 1.22426 48. RY*( 17) N 2 0.00000 4.75958 49. RY*( 18) N 2 0.00000 1.45890 50. RY*( 19) N 2 0.00000 4.93236 51. RY*( 20) N 2 0.00000 1.34715 52. RY*( 21) N 2 0.00000 4.78754 53. RY*( 1) H 3 0.00324 0.47941 54. RY*( 2) H 3 0.00060 1.85796 55. RY*( 3) H 3 0.00036 2.02018 56. RY*( 4) H 3 0.00011 2.20133 57. RY*( 5) H 3 0.00002 2.71137 58. RY*( 1) H 4 0.00326 0.49432 59. RY*( 2) H 4 0.00063 1.84470 60. RY*( 3) H 4 0.00026 2.03944 61. RY*( 4) H 4 0.00012 2.20220 62. RY*( 5) H 4 0.00002 2.69148 63. RY*( 1) H 5 0.00536 0.52924 64. RY*( 2) H 5 0.00033 2.14356 65. RY*( 3) H 5 0.00014 1.58507 66. RY*( 4) H 5 0.00001 2.11197 67. RY*( 5) H 5 0.00000 2.19441 68. RY*( 1) H 6 0.00197 0.63652 69. RY*( 2) H 6 0.00097 2.22066 70. RY*( 3) H 6 0.00034 2.02749 71. RY*( 4) H 6 0.00006 2.16297 72. RY*( 5) H 6 0.00001 2.26064 73. BD*( 1) N 1 - N 2 0.00467 0.44579 74. BD*( 2) N 1 - N 2 0.43895 0.06664 5(g),6(g),77(g),34(g),73(g) 44(g),78(g),37(g),26(g) 68(v),46(g),40(g),63(v) 12(g),43(g),64(v),20(g) 28(g),50(g),11(g),51(g) 75. BD*( 1) N 1 - H 3 0.04051 0.37707 76. BD*( 1) N 1 - H 4 0.04172 0.37089 77. BD*( 1) N 2 - H 5 0.46204 0.25237 78(g),6(g),5(g),74(g),34(g) 44(g),33(g),75(v),40(g) 26(v),46(g),49(g),63(g) 43(g),76(v),51(g),68(v) 28(v),20(v),50(g),64(g) 52(g),17(v) 78. BD*( 1) N 2 - H 6 0.34736 0.27100 77(g),5(g),68(g),6(g),63(v) 34(g),33(g),76(v),44(g) 75(v),49(g),37(g),40(g) 74(g),26(v),43(g),70(g) 71(g),46(g) ------------------------------- Total Lewis 16.63243 ( 92.4024%) Valence non-Lewis 1.33525 ( 7.4181%) Rydberg non-Lewis 0.03232 ( 0.1795%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-202 6\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H4N2 TS2 hy drazine formation\\0,1\N\N,1,1.302432639\H,1,1.014676502,2,120.5251022 \H,1,1.016277127,2,122.1464059,3,167.9284018,0\H,2,1.588755319,1,109.5 564781,3,-78.79361462,0\H,2,1.256677102,1,111.4470495,3,-115.9619859,0 \\Version=ES64L-G16RevC.01\State=1-A\HF=-111.787522\RMSD=9.665e-09\Dip ole=-0.1754838,-0.4155841,-1.0366666\Quadrupole=0.5760891,-0.9868875,0 .4107985,0.4333627,-0.5407436,-0.5890591\PG=C01 [X(H4N2)]\\@ The archive entry for this job was punched. SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 1 minutes 14.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:50:14 2026.